CID 172985467

C30H49B8ClN2O5 — CID 172985467

IUPAC—
SMILESCC(C)(C)c1cc(/C=N/O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1.Cl.NO.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C15H23NO2.C15H22O2.B8.ClH.H3NO/c1-14(2,3)11-7-10(9-16-18)13(17)12(8-11)15(4,5)6;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6;1-6(2)8(5)7(3)4;;1-2/h7-9,17-18H,1-6H3;7-9,17H,1-6H3;;1H;2H,1H2/b16-9+;;;;
InChIKeyUVXJJDYFSTWENO-HSDZVJCUSA-N
MW639.68 g/mol
LogP4.30
Rot. Bonds4

About CID 172985467

CID 172985467 (PubChem CID 172985467) has the molecular formula C30H49B8ClN2O5 and a molecular weight of 639.68 g/mol.

Molecular Properties

Compound NameCID 172985467
PubChem CID172985467
Molecular FormulaC30H49B8ClN2O5
Molecular Weight639.68 g/mol
Exact Mass640.41
IUPAC Name—
SMILESCC(C)(C)c1cc(/C=N/O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1.Cl.NO.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C15H23NO2.C15H22O2.B8.ClH.H3NO/c1-14(2,3)11-7-10(9-16-18)13(17)12(8-11)15(4,5)6;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6;1-6(2)8(5)7(3)4;;1-2/h7-9,17-18H,1-6H3;7-9,17H,1-6H3;;1H;2H,1H2/b16-9+;;;;
InChIKeyUVXJJDYFSTWENO-HSDZVJCUSA-N
XLogP4.30
TPSA136.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 172985467 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
CID 173215314
CID 173215314
chlororuthenium(1+);2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol;nitroxyl anion
CID 136631894
[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
CID 135824495
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
CID 102018966
potassium 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 156678583
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
2-(2-aminoethyliminomethyl)-4,6-ditert-butylphenol;cobalt
CID 175001067
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
2,4-ditert-butyl-6-[(E)-2-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 135440193
3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxybenzaldehyde
CID 11050253

Frequently Asked Questions

What is the IUPAC name of CID 172985467?
The IUPAC name of CID 172985467 (CID 172985467) is not available.
What is the SMILES notation for CID 172985467?
The canonical SMILES for CID 172985467 is CC(C)(C)c1cc(/C=N/O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1.Cl.NO.[B]B([B])B([B])B([B])[B].
What is the InChIKey of CID 172985467?
The InChIKey is UVXJJDYFSTWENO-HSDZVJCUSA-N. The full InChI is InChI=1S/C15H23NO2.C15H22O2.B8.ClH.H3NO/c1-14(2,3)11-7-10(9-16-18)13(17)12(8-11)15(4,5)6;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6;1-6(2)8(5)7(3)4;;1-2/h7-9,17-18H,1-6H3;7-9,17H,1-6H3;;1H;2H,1H2/b16-9+;;;;.
What are the key properties of CID 172985467?
CID 172985467 has a molecular weight of 639.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172985467 is sourced from PubChem (CID 172985467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).